European Journal of Chemistry 2021, 12(4), 412-418 | doi: https://doi.org/10.5155/eurjchem.12.4.412-418.2135 | Get rights and content

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Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies


Monir Uzzaman (1) orcid , Amrin Ahsan (2) orcid , Mohammad Nasir Uddin (3,*) orcid

(1) Department of Chemistry, University of Chittagong, Chittagong-4331, Bangladesh
(2) Department of Chemistry, University of Chittagong, Chittagong-4331, Bangladesh
(3) Department of Chemistry, University of Chittagong, Chittagong-4331, Bangladesh
(*) Corresponding Author

Received: 06 Jul 2021 | Revised: 02 Sep 2021 | Accepted: 08 Sep 2021 | Published: 31 Dec 2021 | Issue Date: December 2021

Abstract


Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasms. It works through the GABAA receptors to promote sleep by inhibiting brainstem monoaminergic arousal pathways. It is safe and effective for short-term use, and arises some crucial side effects based on dose and physical condition. In this investigation, physicochemical properties, molecular docking, and ADMET properties have been studied. Density functional theory with B3LYP/6-311G+(d,p) level of theory was set for geometry optimization and elucidate their thermodynamic, orbital, dipole moment, and electrostatic potential properties. Molecular docking and interaction calculations have performed against human GABAA receptor protein (PDB ID: 4COF) to search the binding affinity and effective interactions of drugs with the receptor protein. ADMET prediction has performed to investigate their absorption, metabolism, and toxic properties. Thermochemical data suggest the thermal stability; the docking result predicts effecting bindings and ADMET calculation disclose non-carcinogenic and relatively harmless phenomena for oral administration of all drugs.


Keywords


ADMET; GABAA receptors; Benzodiazepines; Molecular docking; Density functional theory; Structural activity relationship

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DOI: 10.5155/eurjchem.12.4.412-418.2135

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How to cite


Uzzaman, M.; Ahsan, A.; Uddin, M. Eur. J. Chem. 2021, 12(4), 412-418. doi:10.5155/eurjchem.12.4.412-418.2135
Uzzaman, M.; Ahsan, A.; Uddin, M. Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies. Eur. J. Chem. 2021, 12(4), 412-418. doi:10.5155/eurjchem.12.4.412-418.2135
Uzzaman, M., Ahsan, A., & Uddin, M. (2021). Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies. European Journal of Chemistry, 12(4), 412-418. doi:10.5155/eurjchem.12.4.412-418.2135
Uzzaman, Monir, Amrin Ahsan, & Mohammad Nasir Uddin. "Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies." European Journal of Chemistry [Online], 12.4 (2021): 412-418. Web. 19 Aug. 2022
Uzzaman, Monir, Ahsan, Amrin, AND Uddin, Mohammad. "Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies" European Journal of Chemistry [Online], Volume 12 Number 4 (31 December 2021)

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